(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C23H15F3N2O3 — CID 108630527

IUPAC(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccnc2)ccc1F
InChIInChI=1S/C23H15F3N2O3/c1-12-9-13(4-6-16(12)25)21(29)19-20(14-3-2-8-27-11-14)28(23(31)22(19)30)18-7-5-15(24)10-17(18)26/h2-11,20,29H,1H3/b21-19+
InChIKeyVZKCUPGIZSATRS-XUTLUUPISA-N
MW424.38 g/mol
LogP4.43
Rot. Bonds3

About (4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108630527) has the molecular formula C23H15F3N2O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is (4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108630527
Molecular FormulaC23H15F3N2O3
Molecular Weight424.38 g/mol
Exact Mass424.10
IUPAC Name(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccnc2)ccc1F
InChIInChI=1S/C23H15F3N2O3/c1-12-9-13(4-6-16(12)25)21(29)19-20(14-3-2-8-27-11-14)28(23(31)22(19)30)18-7-5-15(24)10-17(18)26/h2-11,20,29H,1H3/b21-19+
InChIKeyVZKCUPGIZSATRS-XUTLUUPISA-N
XLogP4.43
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639650
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630492
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630550
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629313
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630615
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630532
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639613
(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605316
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630650
(4Z)-1-(2,4-difluorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630510
(4Z)-1-cyclohexyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631085
(4Z)-1-butyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631361

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108630527) is (4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccnc2)ccc1F.
What is the InChIKey of (4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is VZKCUPGIZSATRS-XUTLUUPISA-N. The full InChI is InChI=1S/C23H15F3N2O3/c1-12-9-13(4-6-16(12)25)21(29)19-20(14-3-2-8-27-11-14)28(23(31)22(19)30)18-7-5-15(24)10-17(18)26/h2-11,20,29H,1H3/b21-19+.
What are the key properties of (4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 424.38 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108630527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).